GENERAL INFO

Title: 000079476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -738.816766755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7778 1.2718 0.0912 2.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4237 -113.0249 -116.1529 -0.1361 -0.1629 0.1451

JOB |

Energies

Energy Value Units
SCF Done: -738.816814882 Eh
Zero-point correction 0.405922 Eh
Thermal correction to Energy 0.427388 Eh
Thermal correction to Enthalpy 0.428332 Eh
Thermal correction to Gibbs Free Energy 0.357581 Eh
Sum of electronic and zero-point Energies -738.410893 Eh
Sum of electronic and thermal Energies -738.389427 Eh
Sum of electronic and thermal Enthalpies -738.388483 Eh
Sum of electronic and thermal Free Energies -738.459234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8570 1.1562 -0.0348 2.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4718 -112.8874 -116.1571 0.7777 0.1209 0.0572

Report data Creative Commons License
This HTML file Creative Commons License